2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C16H20N4O4S — CID 55640131

IUPAC2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc(C)c1C
InChIInChI=1S/C16H20N4O4S/c1-11-12(2)19(8-9-24-3)16(17-11)25-10-15(21)18-13-6-4-5-7-14(13)20(22)23/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyNKRFCSJKNJPPMJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.79
Rot. Bonds8

About 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 55640131) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID55640131
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc(C)c1C
InChIInChI=1S/C16H20N4O4S/c1-11-12(2)19(8-9-24-3)16(17-11)25-10-15(21)18-13-6-4-5-7-14(13)20(22)23/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyNKRFCSJKNJPPMJ-UHFFFAOYSA-N
XLogP2.79
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 42936011
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylacetamide
CID 51329556
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 22831107
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19731853
N-(2-cyanophenyl)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetamide
CID 7524703
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 55640131) is 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is COCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc(C)c1C.
What is the InChIKey of 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is NKRFCSJKNJPPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11-12(2)19(8-9-24-3)16(17-11)25-10-15(21)18-13-6-4-5-7-14(13)20(22)23/h4-7H,8-10H2,1-3H3,(H,18,21).
What are the key properties of 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 364.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 55640131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).